FNOCC¶
General¶
BRUECKNER_MAXITER¶
Maximum number of iterations for Brueckner orbitals optimization
- Type: integer
- Default: 20
CC_SCALE_OS¶
Oppposite-spin scaling factor for SCS-CCSD
- Type: double
- Default: 1.27
CC_SCALE_SS¶
Same-spin scaling factor for SCS-CCSD
- Type: double
- Default: 1.13
CC_TIMINGS¶
Do time each cc diagram?
- Type: boolean
- Default: false
CEPA_NO_SINGLES¶
Flag to exclude singly excited configurations from a coupled-pair computation.
- Type: boolean
- Default: false
CHOLESKY_TOLERANCE¶
tolerance for Cholesky decomposition of the ERI tensor
- Type: conv double
- Default: 1.0e-4
DFCC¶
Do use density fitting or cholesky decomposition in CC? This keyword is used internally by the driver. Changing its value will have no effect on the computation.
- Type: boolean
- Default: false
DF_BASIS_CC¶
Auxilliary basis for df-ccsd(t).
- Type: string
- Possible Values: basis string
- Default: No Default
DIIS_MAX_VECS¶
Desired number of DIIS vectors
- Type: integer
- Default: 8
DIPMOM¶
Compute the dipole moment? Note that dipole moments are only available in the FNOCC module for the ACPF, AQCC, CISD, and CEPA(0) methods.
- Type: boolean
- Default: false
E_CONVERGENCE¶
Convergence criterion for CC energy. See Table Post-SCF Convergence for default convergence criteria for different calculation types. Note that convergence is met only when E_CONVERGENCE and R_CONVERGENCE are satisfied.
- Type: conv double
- Default: 1.0e-6
MP2_SCALE_OS¶
Opposite-spin scaling factor for SCS-MP2
- Type: double
- Default: 1.20
MP2_SCALE_SS¶
Same-spin scaling factor for SCS-MP2
- Type: double
- Default: 1.0/3.0
NAT_ORBS¶
Do use MP2 NOs to truncate virtual space for QCISD/CCSD and (T)?
- Type: boolean
- Default: false
OCC_TOLERANCE¶
Cutoff for occupation of MP2 NO orbitals in FNO-QCISD/CCSD(T) ( only valid if NAT_ORBS = true )
- Type: conv double
- Default: 1.0e-6
R_CONVERGENCE¶
Convergence for the CC amplitudes. Note that convergence is met only when E_CONVERGENCE and R_CONVERGENCE are satisfied.
- Type: conv double
- Default: 1.0e-7
SCS_CEPA¶
Do SCS-CEPA? Note that the scaling factors will be identical to those for SCS-CCSD.
- Type: boolean
- Default: false
TRIPLES_LOW_MEMORY¶
Do use low memory option for triples contribution? Note that this option is enabled automatically if the memory requirements of the conventional algorithm would exceed the available resources
- Type: boolean
- Default: false
Expert¶
CEPA_LEVEL¶
Which coupled-pair method is called? This parameter is used internally by the python driver. Changing its value won’t have any effect on the procedure.
- Type: string
- Default: CEPA(0)
COMPUTE_MP4_TRIPLES¶
Do compute MP4 triples contribution?
- Type: boolean
- Default: false
COMPUTE_TRIPLES¶
Do compute triples contribution?
- Type: boolean
- Default: true
RUN_CEPA¶
Is this a CEPA job? This parameter is used internally by the pythond driver. Changing its value won’t have any effect on the procedure.
- Type: boolean
- Default: false
USE_DF_INTS¶
Use 3-index integrals to generate 4-index ERI’s? This keyword is used for testing purposes only. Changing its value will have no effect on the computation.
- Type: boolean
- Default: false